ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

C17H21NO4 — CID 658482

IUPACethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C17H21NO4/c1-6-22-17(19)14-9-11(2)18(12(14)3)13-7-8-15(20-4)16(10-13)21-5/h7-10H,6H2,1-5H3
InChIKeyYPKPXGWMVDNKMQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.29
Rot. Bonds5

About ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 658482) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID658482
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C17H21NO4/c1-6-22-17(19)14-9-11(2)18(12(14)3)13-7-8-15(20-4)16(10-13)21-5/h7-10H,6H2,1-5H3
InChIKeyYPKPXGWMVDNKMQ-UHFFFAOYSA-N
XLogP3.29
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71599027
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
ethyl 5-amino-1-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 82365413
(3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175485
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
(2-amino-2-oxoethyl) 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2444914
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 41399295
ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
CID 3427193
ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 90379206
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7433762
ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 658482) is ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is YPKPXGWMVDNKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-6-22-17(19)14-9-11(2)18(12(14)3)13-7-8-15(20-4)16(10-13)21-5/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 658482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).